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3109-63-5

Basic Information
CAS No.: 3109-63-5
Name: Tetrabutylammonium hexafluorophosphate
Article Data: 21
Cas Database
Molecular Structure:
Molecular Structure of 3109-63-5 (Tetrabutylammonium hexafluorophosphate)
Formula: C16H36N.PF6
Molecular Weight: 387.433
Synonyms: 1-Butanaminium, N,N,N-tributyl-, hexafluorophosphate(1-);1-Butanaminium, N,N,N-tributyl-, hexafluorophosphate(1-) (1:1);
EINECS: 221-472-6
Density: N/A
Melting Point: 244-246 ºC
Boiling Point: 242-246 °C
Flash Point: N/A
Solubility: N/A
Appearance: off-white powder
Hazard Symbols: ,HarmfulXn
Risk Codes: 36/37/38-22
Safety: 26-36/37
Transport Information: 1759
PSA: 13.59000
LogP: 8.38600
Synthetic route
1643-19-2

tetrabutylammomium bromide

3109-63-5

tert-butylammonium hexafluorophosphate(V)

Conditions
ConditionsYield
With trimethyl phosphite; hexafluorophosphoric acid at 0 - 60℃; for 15h; Inert atmosphere; neat (no solvent);96%
With potassium hexafluorophosphate In dichloromethane; water at 20℃; for 24h;88%
With potassium hexafluorophosphate In dichloromethane; water at 20℃; for 24h;88%
[N(nBu)4]X; X = halide

[N(nBu)4]X; X = halide

3109-63-5

tert-butylammonium hexafluorophosphate(V)

Conditions
ConditionsYield
With silver(I) hexafluorophosphate In dichloromethane; acetonitrile at 20℃; for 10h; Darkness;92%
1112-67-0

tetrabutyl-ammonium chloride

762-04-9

phosphonic acid diethyl ester

3109-63-5

tert-butylammonium hexafluorophosphate(V)

Conditions
ConditionsYield
Stage #1: phosphonic acid diethyl ester With potassium fluoride; oxalyl dichloride In acetonitrile at 20℃; Glovebox; Sealed tube; Inert atmosphere;
Stage #2: tetrabutyl-ammonium chloride In water at 20℃; for 0.166667h; Glovebox; Sealed tube; Inert atmosphere;
59%
67-56-1

methanol

C16H36N(1+)*CH4O*F6P(1-)

3109-63-5

tert-butylammonium hexafluorophosphate(V)

Conditions
ConditionsYield
In dichloromethane at 26℃; Equilibrium constant; 1.3 - 1.5 M-1;

ammonium hexafluorophosphate

1643-19-2

tetrabutylammomium bromide

3109-63-5

tert-butylammonium hexafluorophosphate(V)

Conditions
ConditionsYield
In not given recrystn.(ethanol/water), drying (vacuo, 24 h, 80°C);

((η3-methallyl)Ni(cod))PF6

tri(3-sulfonatophenyl)phosphine tri(tetrabutylammonium)

A

(CH2C(CH3)CH2)Ni(C8H12)P(C6H4SO3Ni(CH2C(CH3)CH2))2(C6H4SO3)(1-)

B

3109-63-5

tert-butylammonium hexafluorophosphate(V)

C

5259-72-3, 10060-40-9, 111-78-4

1,5-dicyclooctadiene

Conditions
ConditionsYield
In dichloromethane addn. of TPPTSNBu4 to Ni-compd. (high 2/1 ratio) in CH2Cl2, room temp.; detd. spectr.; sepn. of cod by evapn.; pptn. of NBu4PF6;

((η3-methallyl)Ni(cod))PF6

tri(3-sulfonatophenyl)phosphine tri(tetrabutylammonium)

A

(CH2C(CH3)CH2)Ni(C8H12)P(C6H4SO3)3(3-)*2N(C4H9)4(1+)

B

(CH2C(CH3)CH2)Ni(C8H12)P(C6H4SO3)2(C6H4SO3Ni(CH2C(CH3)CH2))(2-)*N((CH2)3CH3)4(1+)

C

3109-63-5

tert-butylammonium hexafluorophosphate(V)

D

5259-72-3, 10060-40-9, 111-78-4

1,5-dicyclooctadiene

Conditions
ConditionsYield
In dichloromethane addn. of TPPTSNBu4 to Ni-compd. (low 2/1 ratio) in CH2Cl2, room temp.; detd. spectr.; sepn. of cod by evapn.; pptn. of NBu4PF6;
2052-49-5

tetra(n-butyl)ammonium hydroxide

3109-63-5

tert-butylammonium hexafluorophosphate(V)

Conditions
ConditionsYield
With hexafluorophosphate In water
With hexafluorophosphoric acid In water
With hexafluorophosphoric acid In water Inert atmosphere; Schlenk technique;
17084-13-8

potassium hexafluorophosphate

1112-67-0

tetrabutyl-ammonium chloride

3109-63-5

tert-butylammonium hexafluorophosphate(V)

Conditions
ConditionsYield
In water for 24h;

ammonium hexafluorophosphate

1643-19-2

tetrabutylammomium bromide

3109-63-5

tert-butylammonium hexafluorophosphate(V)

Conditions
ConditionsYield
In water
Downstream Products
2296-23-3
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Chemistry


IUPAC Name: Tetrabutylazanium hexafluorophosphate 
Molecular Weight 387.42792 [g/mol]
Molecular Formula C16H36F6NP
Canonical SMILES: CCCC[N+](CCCC)(CCCC)CCCC.F[P-](F)(F)(F)(F)F
InChI: InChI=1S/C16H36N.F6P/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4; 1-7(2,3,4,5)6/h5-16H2,1-4H3; /q+1; -1
InChIKey: BKBKEFQIOUYLBC-UHFFFAOYSA-N
EINECS: 221-472-6
Product Categories: Ammonium Polyhalides, etc. (Quaternary); Quaternary Ammonium Compounds; Ammonium SaltsAnalytical Reagents; Electrochemistry; Greener Alternatives: Catalysis; Phase Transfer Catalysts; Supporting Electrolytes for Electrochemistry; Ammonium Salts 
Boiling Point: 242-246 °C
solubility: acetonitrile: 0.1 g/mL, clear, colorless
Sensitive: Hygroscopic 
Appearance: off-white powder
Melting Point: 244-246 °C(lit.)
Classification Code of Tetrabutylammonium hexafluorophosphate (CAS NO.3109-63-5): TSCA Flag P [A commenced PMN (Premanufacture Notice) substance]

Safety Profile

Hazard Codes: IrritantXi,HarmfulXn
Risk Statements: 36/37/38-22 
R36/37/38:Irritating to eyes, respiratory system and skin. 
R22:Harmful if swallowed.
Safety Statements: 26-36/37 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S36/37:Wear suitable protective clothing and gloves.
RIDADR: 1759
WGK Germany: 3
Hazard Note; Irritant/Hygroscopic

Specification

  Tetrabutylammonium hexafluorophosphate (CAS NO.3109-63-5), its Synonyms are 1-Butanaminium, N,N,N-tributyl-, hexafluorophosphate(1-) ; 1-Butanaminium, N,N,N-tributyl-, hexafluorophosphate(1-) (1:1) .